![3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one structure](/static/products/836/836643-41-5.png)
3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
TL;DR: 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one (CAS 836643-41-5) is a chemical compound with molecular formula C28H30N2OS and molecular weight 442.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-methylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
Also Known As: 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one, 2-[(3-methylbenzyl)sulfanyl]-3-(2-methylprop-2-en-1-yl)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one, 2-[(3-methylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one
| Molecular Formula | C28H30N2OS |
|---|---|
| Molecular Weight | 442.21 g/mol |
| LogP | 6.45502 |
| Topological Polar Surface Area | 34.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 442.2079 |
| Heavy Atoms | 32 |
| Complexity | 1250.5275 |
Chemical Identifiers
| CAS Number | 836643-41-5 |
|---|---|
| SMILES | CC1=CC(=CC=C1)CSC2=NC3=C(C(=O)N2CC(=C)C)C4(CCCC4)CC5=CC=CC=C53 |
Product Overview
3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one (CAS 836643-41-5), with molecular formula C28H30N2OS and molecular weight 442.21 g/mol. IUPAC: 2-[(3-methylphenyl)methylsulfanyl]-3-(2-methylprop-2-enyl)spiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-4-one.
Chemical Property Profile of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
Property Insights of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one
The XLogP value of 6.45502 indicates that 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.89 Ų, 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one?
The CAS number of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one is 836643-41-5.
What is the molecular formula of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one?
The molecular formula of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one is C28H30N2OS.
What is the molecular weight of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one?
The molecular weight of 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one is 442.21 g/mol.
Where can I buy 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one?
You can request a quote for 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-methylallyl)-2-((3-methylbenzyl)thio)-3H-spiro[benzo[h]quinazoline-5,1'-cyclopentan]-4(6H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.